What does 'ATKError: St9bad_alloc' mean, developer?

[hhspace]

When I calculate a two-probe system, which has 313 atoms in the central region, the message 'ATKError: St9bad_alloc' always obtained after the calculation of the electrode has converged. What does 'ATKError: St9bad_alloc' really means?

[Nordland]

Wow! Getting this error already on 313 atoms?

The error means you do not have enough memory to perform this calculation since it has run out of memory,
however I am puzzled that you get this error on 313 atoms. I can do 1000 atoms on my laptop with 2GB of memory.

Possible solutions:

• Check that you are not running alot of other programs that takes up your memory
• Check the memory heavy parameters as the mesh-cutoff and the basis set.
• If your electrode is very large, then the equivalent bulk calculation can be quite big (start guess for NEGF) - try to disable it

[hhspace]

Thank you for your reply, and I will follow your advice and try some possible changes! And thanks a lot again!